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AcTc2ClO8

Alexandria ALEX

Alex-ID: agm004875418 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcTc2ClO8
Alex-ID
agm004875418
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.73
ų
Cell a
7.3188
Å
Cell b
7.2284
Å
Cell c
7.0062
Å
α angle
51.73
°
β angle
58.51
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTc2ClO8
Ac
1.00 · 8.3%
Tc
2.00 · 16.7%
Cl
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-2.2881
eV/atom
Corrected total energy
-93.2166
eV
Raw total energy
-87.5982
eV

Electronic Structure

Indirect band gap
0.1660
eV
Direct band gap
0.1708
eV
DOS at Fermi level
8.0535
Total magnetisation
-0.1453
μB

Additional Information

Prototype ID

ABC2D8_911_spg225

Decomposition

AcTc2ClO8

Computed at

2023-01-01 22:23:30.498261

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875418).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004875418
data_agm004875418
_cell_length_a     7.31880
_cell_length_b     7.22836
_cell_length_c     7.00622
_cell_angle_alpha  51.73227
_cell_angle_beta   58.51284
_cell_angle_gamma  59.58525
_cell_volume       238.73222
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.27512 0.24640 0.20336 1.00000
  Tc2 Tc 0.72488 0.75360 0.79664 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.84278 0.84358 0.47086 1.00000
  O2 O 0.80669 0.43532 0.95130 1.00000
  O3 O 0.15722 0.15642 0.52914 1.00000
  O4 O 0.19331 0.56468 0.04870 1.00000
  O5 O 0.56197 0.13488 0.13085 1.00000
  O6 O 0.43803 0.86512 0.86915 1.00000
  O7 O 0.17230 0.13488 0.13085 1.00000
  O8 O 0.82770 0.86512 0.86915 1.00000
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